{"id":"https://openalex.org/W4415069396","doi":"https://doi.org/10.1016/j.commatsci.2025.114294","title":"The effect of substitutional and interstitial defects (C, B, O, H) on the electronic structure and optical absorption of a MoS 2 /h-BN van der Waals heterostructure","display_name":"The effect of substitutional and interstitial defects (C, B, O, H) on the electronic structure and optical absorption of a MoS 2 /h-BN van der Waals heterostructure","publication_year":2025,"publication_date":"2025-10-10","ids":{"openalex":"https://openalex.org/W4415069396","doi":"https://doi.org/10.1016/j.commatsci.2025.114294"},"language":"lv","primary_location":{"id":"doi:10.1016/j.commatsci.2025.114294","doi":"https://doi.org/10.1016/j.commatsci.2025.114294","is_oa":false,"landing_page_url":"https://doi.org/10.1016/j.commatsci.2025.114294","pdf_url":null,"source":{"id":"https://openalex.org/S26018076","display_name":"Computational Materials Science","issn_l":"0927-0256","issn":["0927-0256","1879-0801"],"is_oa":false,"is_in_doaj":false,"is_core":true,"listed_in":["cwts-core","dongbi-c","jufo-2","norway-2","poland-100","russia-white-list-1","vabb-shw"],"host_organization":"https://openalex.org/P4310320990","host_organization_name":"Elsevier BV","host_organization_lineage":["https://openalex.org/P4310320990"],"host_organization_lineage_names":["Elsevier BV"],"type":"journal"},"license":null,"license_id":null,"version":"publishedVersion","is_accepted":true,"is_published":true,"raw_source_name":"Computational Materials Science","raw_type":"journal-article"},"volume":null,"type":"article","is_traditional":true,"indexed_in":["crossref"],"open_access":{"is_oa":false,"oa_status":"closed","oa_url":null,"any_repository_has_fulltext":false},"authorships":[{"author_position":"first","author":{"id":"https://openalex.org/A5012962795","display_name":"\u0422\u0438\u043c\u043a\u0430\u0435\u0432\u0430 \u0414\u0438\u0430\u043d\u0430 \u0410\u0431\u0434\u0443\u043b\u0445\u0430\u043a\u043e\u0432\u043d\u0430","orcid":"https://orcid.org/0000-0003-3748-0696","observed_orcids":["https://orcid.org/0000-0003-3748-0696"]},"institutions":[{"id":"https://openalex.org/I4210109776","display_name":"Research and Production Complex Technological Centre","ror":"https://ror.org/01pq8wx80","country_code":"RU","type":"facility","lineage":["https://openalex.org/I4210109776"]}],"countries":["RU"],"is_corresponding":false,"raw_author_name":"D.A. Timkaeva","raw_affiliation_strings":["Scientific-Manufacturing Complex \u201cTechnological Centre\u201d, Moscow 124498, Russia"],"raw_orcid":"https://orcid.org/0000-0003-3748-0696","affiliations":[{"raw_affiliation_string":"Scientific-Manufacturing Complex \u201cTechnological Centre\u201d, Moscow 124498, Russia","institution_ids":["https://openalex.org/I4210109776"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5076635334","display_name":"E. V. Morozova","orcid":"https://orcid.org/0000-0002-7530-3933","observed_orcids":["https://orcid.org/0000-0002-7530-3933"]},"institutions":[{"id":"https://openalex.org/I194437852","display_name":"Ulyanovsk State University","ror":"https://ror.org/02vn11j58","country_code":"RU","type":"education","lineage":["https://openalex.org/I194437852"]}],"countries":["RU"],"is_corresponding":false,"raw_author_name":"E.V. Morozova","raw_affiliation_strings":["Ulyanovsk State University, Ulyanovsk, 432017, Russia"],"raw_orcid":"https://orcid.org/0000-0002-7530-3933","affiliations":[{"raw_affiliation_string":"Ulyanovsk State University, Ulyanovsk, 432017, Russia","institution_ids":["https://openalex.org/I194437852"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5010535427","display_name":"Ruslan M. Meftakhutdinov","orcid":"https://orcid.org/0000-0001-8267-4559","observed_orcids":["https://orcid.org/0000-0001-8267-4559"]},"institutions":[{"id":"https://openalex.org/I4210109776","display_name":"Research and Production Complex Technological Centre","ror":"https://ror.org/01pq8wx80","country_code":"RU","type":"facility","lineage":["https://openalex.org/I4210109776"]}],"countries":["RU"],"is_corresponding":false,"raw_author_name":"R.M. Meftakhutdinov","raw_affiliation_strings":["Scientific-Manufacturing Complex \u201cTechnological Centre\u201d, Moscow 124498, Russia"],"raw_orcid":"https://orcid.org/0000-0001-8267-4559","affiliations":[{"raw_affiliation_string":"Scientific-Manufacturing Complex \u201cTechnological Centre\u201d, Moscow 124498, Russia","institution_ids":["https://openalex.org/I4210109776"]}]},{"author_position":"last","author":{"id":"https://openalex.org/A5038240225","display_name":"Renat Timergalievich Sibatov","orcid":"https://orcid.org/0000-0001-7382-7082","observed_orcids":["https://orcid.org/0000-0001-7382-7082"]},"institutions":[{"id":"https://openalex.org/I153845743","display_name":"Moscow Institute of Physics and Technology","ror":"https://ror.org/00v0z9322","country_code":"RU","type":"education","lineage":["https://openalex.org/I153845743"]},{"id":"https://openalex.org/I4210109776","display_name":"Research and Production Complex Technological Centre","ror":"https://ror.org/01pq8wx80","country_code":"RU","type":"facility","lineage":["https://openalex.org/I4210109776"]}],"countries":["RU"],"is_corresponding":true,"raw_author_name":"R.T. Sibatov","raw_affiliation_strings":["Moscow Institute of Physics and Technology (MIPT), Dolgoprudny 141700, Russia","Scientific-Manufacturing Complex \u201cTechnological Centre\u201d, Moscow 124498, Russia"],"raw_orcid":"https://orcid.org/0000-0001-7382-7082","affiliations":[{"raw_affiliation_string":"Moscow Institute of Physics and Technology (MIPT), Dolgoprudny 141700, Russia","institution_ids":["https://openalex.org/I153845743"]},{"raw_affiliation_string":"Scientific-Manufacturing Complex \u201cTechnological Centre\u201d, Moscow 124498, Russia","institution_ids":["https://openalex.org/I4210109776"]}]}],"institutions":[],"countries_distinct_count":1,"institutions_distinct_count":3,"corresponding_author_ids":["https://openalex.org/A5038240225"],"corresponding_institution_ids":["https://openalex.org/I153845743","https://openalex.org/I4210109776"],"apc_list":{"value":3290,"currency":"USD","value_usd":3290},"apc_paid":null,"fwci":0.3746,"has_fulltext":false,"cited_by_count":2,"citation_normalized_percentile":{"value":0.47916624,"is_in_top_1_percent":false,"is_in_top_10_percent":false},"cited_by_percentile_year":{"min":95,"max":96},"biblio":{"volume":"261","issue":null,"first_page":"114294","last_page":"114294"},"is_retracted":false,"is_paratext":false,"is_xpac":false,"primary_topic":{"id":"https://openalex.org/T10275","display_name":"2D Materials and Applications","score":1.0,"subfield":{"id":"https://openalex.org/subfields/2505","display_name":"Materials Chemistry"},"field":{"id":"https://openalex.org/fields/25","display_name":"Materials Science"},"domain":{"id":"https://openalex.org/domains/3","display_name":"Physical Sciences"}},"topics":[{"id":"https://openalex.org/T10275","display_name":"2D Materials and Applications","score":1.0,"subfield":{"id":"https://openalex.org/subfields/2505","display_name":"Materials Chemistry"},"field":{"id":"https://openalex.org/fields/25","display_name":"Materials Science"},"domain":{"id":"https://openalex.org/domains/3","display_name":"Physical Sciences"}},{"id":"https://openalex.org/T10083","display_name":"Graphene research and applications","score":9.999999747378752e-05,"subfield":{"id":"https://openalex.org/subfields/2505","display_name":"Materials Chemistry"},"field":{"id":"https://openalex.org/fields/25","display_name":"Materials Science"},"domain":{"id":"https://openalex.org/domains/3","display_name":"Physical Sciences"}},{"id":"https://openalex.org/T11128","display_name":"Transition Metal Oxide Nanomaterials","score":0.0,"subfield":{"id":"https://openalex.org/subfields/2504","display_name":"Electronic, Optical and Magnetic Materials"},"field":{"id":"https://openalex.org/fields/25","display_name":"Materials Science"},"domain":{"id":"https://openalex.org/domains/3","display_name":"Physical Sciences"}}],"keywords":[{"id":"https://openalex.org/keywords/van-der-waals-heterostructures","display_name":"van der Waals heterostructures","score":0.9909999966621399},{"id":"https://openalex.org/keywords/substitutional-defects","display_name":"substitutional defects","score":0.8560000061988831},{"id":"https://openalex.org/keywords/interstitials","display_name":"interstitials","score":0.9959999918937683},{"id":"https://openalex.org/keywords/carbon-substitution","display_name":"carbon substitution","score":0.9169999957084656},{"id":"https://openalex.org/keywords/boron-substitution","display_name":"boron substitution","score":0.8790000081062317},{"id":"https://openalex.org/keywords/interstitial-oxygen","display_name":"interstitial oxygen","score":0.5519999861717224},{"id":"https://openalex.org/keywords/interstitial-hydrogen","display_name":"interstitial hydrogen","score":0.972000002861023},{"id":"https://openalex.org/keywords/electronic-structure","display_name":"electronic structure","score":0.8059999942779541},{"id":"https://openalex.org/keywords/optical-absorption","display_name":"optical absorption","score":0.9919999837875366},{"id":"https://openalex.org/keywords/in-gap-states","display_name":"gap states","score":0.8730000257492065},{"id":"https://openalex.org/keywords/lattice-distortion","display_name":"lattice distortion","score":0.6660000085830688},{"id":"https://openalex.org/keywords/optoelectronic-properties","display_name":"optoelectronic properties","score":0.6679999828338623}],"concepts":[{"id":"https://openalex.org/C126061179","wikidata":"https://www.wikidata.org/wiki/Q189627","display_name":"van der Waals force","level":3,"score":0.7418000102043152},{"id":"https://openalex.org/C86025842","wikidata":"https://www.wikidata.org/wiki/Q5358432","display_name":"Electronic structure","level":2,"score":0.6669999957084656},{"id":"https://openalex.org/C501308230","wikidata":"https://www.wikidata.org/wiki/Q618","display_name":"Boron","level":2,"score":0.5756999850273132},{"id":"https://openalex.org/C79794668","wikidata":"https://www.wikidata.org/wiki/Q1616270","display_name":"Heterojunction","level":2,"score":0.5723000168800354},{"id":"https://openalex.org/C192562407","wikidata":"https://www.wikidata.org/wiki/Q228736","display_name":"Materials science","level":0,"score":0.5669999718666077},{"id":"https://openalex.org/C125287762","wikidata":"https://www.wikidata.org/wiki/Q1758948","display_name":"Absorption (acoustics)","level":2,"score":0.5648000240325928},{"id":"https://openalex.org/C60546165","wikidata":"https://www.wikidata.org/wiki/Q188132","display_name":"Interstitial defect","level":3,"score":0.5569000244140625},{"id":"https://openalex.org/C181966813","wikidata":"https://www.wikidata.org/wiki/Q806352","display_name":"Band gap","level":2,"score":0.4796999990940094},{"id":"https://openalex.org/C159467904","wikidata":"https://www.wikidata.org/wiki/Q2001702","display_name":"Chemical physics","level":1,"score":0.46939998865127563},{"id":"https://openalex.org/C119824511","wikidata":"https://www.wikidata.org/wiki/Q13553575","display_name":"Absorption spectroscopy","level":2,"score":0.4271000027656555},{"id":"https://openalex.org/C512968161","wikidata":"https://www.wikidata.org/wiki/Q556","display_name":"Hydrogen","level":2,"score":0.40209999680519104},{"id":"https://openalex.org/C140205800","wikidata":"https://www.wikidata.org/wiki/Q5860","display_name":"Carbon fibers","level":3,"score":0.39309999346733093},{"id":"https://openalex.org/C41999313","wikidata":"https://www.wikidata.org/wiki/Q489328","display_name":"Molecular physics","level":1,"score":0.39169999957084656},{"id":"https://openalex.org/C49040817","wikidata":"https://www.wikidata.org/wiki/Q193091","display_name":"Optoelectronics","level":1,"score":0.37220001220703125},{"id":"https://openalex.org/C2781204021","wikidata":"https://www.wikidata.org/wiki/Q6497091","display_name":"Lattice (music)","level":2,"score":0.36489999294281006},{"id":"https://openalex.org/C125469278","wikidata":"https://www.wikidata.org/wiki/Q806380","display_name":"Electronic band structure","level":2,"score":0.3555000126361847},{"id":"https://openalex.org/C185592680","wikidata":"https://www.wikidata.org/wiki/Q2329","display_name":"Chemistry","level":0,"score":0.3529999852180481},{"id":"https://openalex.org/C152365726","wikidata":"https://www.wikidata.org/wiki/Q1048589","display_name":"Density functional theory","level":2,"score":0.30489999055862427},{"id":"https://openalex.org/C8010536","wikidata":"https://www.wikidata.org/wiki/Q160398","display_name":"Crystallography","level":1,"score":0.30320000648498535},{"id":"https://openalex.org/C19329426","wikidata":"https://www.wikidata.org/wiki/Q3537671","display_name":"Atomic electron transition","level":3,"score":0.28459998965263367},{"id":"https://openalex.org/C26873012","wikidata":"https://www.wikidata.org/wiki/Q214781","display_name":"Condensed matter physics","level":1,"score":0.2806999981403351},{"id":"https://openalex.org/C171250308","wikidata":"https://www.wikidata.org/wiki/Q11468","display_name":"Nanotechnology","level":1,"score":0.2700999975204468},{"id":"https://openalex.org/C164675345","wikidata":"https://www.wikidata.org/wiki/Q898226","display_name":"Crystallographic defect","level":2,"score":0.2678999900817871},{"id":"https://openalex.org/C147597530","wikidata":"https://www.wikidata.org/wiki/Q369472","display_name":"Computational chemistry","level":1,"score":0.26330000162124634},{"id":"https://openalex.org/C193154288","wikidata":"https://www.wikidata.org/wiki/Q959336","display_name":"Direct and indirect band gaps","level":3,"score":0.2612000107765198}],"mesh":[],"locations_count":1,"locations":[{"id":"doi:10.1016/j.commatsci.2025.114294","doi":"https://doi.org/10.1016/j.commatsci.2025.114294","is_oa":false,"landing_page_url":"https://doi.org/10.1016/j.commatsci.2025.114294","pdf_url":null,"source":{"id":"https://openalex.org/S26018076","display_name":"Computational Materials Science","issn_l":"0927-0256","issn":["0927-0256","1879-0801"],"is_oa":false,"is_in_doaj":false,"is_core":true,"listed_in":["cwts-core","dongbi-c","jufo-2","norway-2","poland-100","russia-white-list-1","vabb-shw"],"host_organization":"https://openalex.org/P4310320990","host_organization_name":"Elsevier BV","host_organization_lineage":["https://openalex.org/P4310320990"],"host_organization_lineage_names":["Elsevier BV"],"type":"journal"},"license":null,"license_id":null,"version":"publishedVersion","is_accepted":true,"is_published":true,"raw_source_name":"Computational Materials Science","raw_type":"journal-article"}],"best_oa_location":null,"sustainable_development_goals":[],"study_designs":[],"awards":[{"id":"https://openalex.org/G1907683792","display_name":null,"funder_award_id":"23-79-30017","funder_id":"https://openalex.org/F4320324099","funder_display_name":"Russian Science Foundation"},{"id":"https://openalex.org/G2055724493","display_name":null,"funder_award_id":"FNRM-2025-0010","funder_id":"https://openalex.org/F4320327494","funder_display_name":"Ministry of Science and Higher Education of the Russian Federation"}],"funders":[{"id":"https://openalex.org/F4320321912","display_name":"Ministry of Education and Science of the Russian Federation","ror":"https://ror.org/00ghqgy32"},{"id":"https://openalex.org/F4320324099","display_name":"Russian Science Foundation","ror":"https://ror.org/03y2gwe85"},{"id":"https://openalex.org/F4320327494","display_name":"Ministry of Science and Higher Education of the Russian Federation","ror":null}],"has_content":{"grobid_xml":false,"pdf":false},"content_urls":null,"referenced_works_count":41,"referenced_works":["https://openalex.org/W1981368803","https://openalex.org/W2007195468","https://openalex.org/W2016850415","https://openalex.org/W2036113194","https://openalex.org/W2040077883","https://openalex.org/W2058122340","https://openalex.org/W2066083252","https://openalex.org/W2067550802","https://openalex.org/W2067830472","https://openalex.org/W2092157292","https://openalex.org/W2096421416","https://openalex.org/W2115786064","https://openalex.org/W2121237359","https://openalex.org/W2122246231","https://openalex.org/W2144088175","https://openalex.org/W2160197295","https://openalex.org/W2207754956","https://openalex.org/W2515223004","https://openalex.org/W2569799154","https://openalex.org/W2767044503","https://openalex.org/W2781719145","https://openalex.org/W3116244208","https://openalex.org/W3166308253","https://openalex.org/W4210300591","https://openalex.org/W4210550149","https://openalex.org/W4281396619","https://openalex.org/W4292246801","https://openalex.org/W4308391734","https://openalex.org/W4309236454","https://openalex.org/W4310335448","https://openalex.org/W4381549947","https://openalex.org/W4391989077","https://openalex.org/W4392783866","https://openalex.org/W4399301829","https://openalex.org/W4402944160","https://openalex.org/W4403472850","https://openalex.org/W4403637589","https://openalex.org/W4403902312","https://openalex.org/W4408133509","https://openalex.org/W4408634039","https://openalex.org/W4410825260"],"related_works":["https://openalex.org/W4408133509","https://openalex.org/W7172413645","https://openalex.org/W4309581575","https://openalex.org/W4390032699","https://openalex.org/W4313407944","https://openalex.org/W4408239442","https://openalex.org/W7214742292","https://openalex.org/W2911008148","https://openalex.org/W2396081282","https://openalex.org/W4399651480"],"abstract_inverted_index":null,"counts_by_year":[{"year":2026,"cited_by_count":2}],"updated_date":"2026-10-16T09:59:22.235173","created_date":"2025-10-12T00:00:00"}
